Locating the rate-limiting step for the interaction of hydrogen with Mg(0001) using density-functional theory calculations and rate theory

Research output: Contribution to journalJournal articleResearchpeer-review

415 Downloads (Pure)

Abstract

The dissociation of molecular hydrogen on a Mgs0001d surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate is investigated using Density Functional Theory (DFT) calculations and rate theory. The minimum energy path and corresponding transition states are located using the nudged elastic band method, and rates of the activated processes are calculated within the harmonic approximation to transition state rate theory, using both classical and quantum partition functions based atomic vibrational frequencies calculated by DFT. The dissociation/recombination of H2 is found to be rate-limiting for the ab- and desorption of hydrogen, respectively. Zero-point energy contributions are found to be substantial for the diffusion of atomic hydrogen, but classical rates are still found to be within an order of magnitude at room temperature.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume70
Issue number3
Pages (from-to)035412
Number of pages7
ISSN0163-1829
DOIs
Publication statusPublished - 2004

Bibliographical note

Copyright (2004) American Physical Society.

Keywords

  • MG
  • MAGNESIUM
  • ELASTIC BAND METHOD
  • TRANSITION-STATE THEORY
  • SURFACE SELF-DIFFUSION
  • METALS
  • SADDLE-POINTS
  • ADSORPTION
  • MINIMUM ENERGY PATHS
  • SCREW DISLOCATIONS

Fingerprint Dive into the research topics of 'Locating the rate-limiting step for the interaction of hydrogen with Mg(0001) using density-functional theory calculations and rate theory'. Together they form a unique fingerprint.

Cite this